Vibrational Frequencies calculated at mPW1PW91/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2267 |
2168 |
30.88 |
241.59 |
0.04 |
0.08 |
| 2 |
A1 |
1019 |
975 |
244.40 |
16.19 |
0.67 |
0.80 |
| 3 |
A1 |
868 |
830 |
54.53 |
5.45 |
0.52 |
0.68 |
| 4 |
E |
2273 |
2175 |
144.11 |
70.02 |
0.75 |
0.86 |
| 4 |
E |
2273 |
2175 |
144.13 |
70.02 |
0.75 |
0.86 |
| 5 |
E |
955 |
913 |
100.25 |
24.68 |
0.75 |
0.86 |
| 5 |
E |
955 |
913 |
100.26 |
24.68 |
0.75 |
0.86 |
| 6 |
E |
733 |
701 |
64.29 |
15.74 |
0.75 |
0.86 |
| 6 |
E |
733 |
701 |
64.29 |
15.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6037.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5775.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.846 |
|
|
|
| 2 |
F |
-0.435 |
|
|
|
| 3 |
H |
-0.137 |
|
|
|
| 4 |
H |
-0.137 |
|
|
|
| 5 |
H |
-0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.566 |
1.566 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.628 |
0.000 |
0.000 |
| y |
0.000 |
-19.628 |
0.000 |
| z |
0.000 |
0.000 |
-20.933 |
|
| Traceless |
| | x | y | z |
| x |
0.652 |
0.000 |
0.000 |
| y |
0.000 |
0.652 |
0.000 |
| z |
0.000 |
0.000 |
-1.304 |
|
| Polar |
| 3z2-r2 | -2.609 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.587 |
0.000 |
0.000 |
| y |
0.000 |
3.587 |
0.000 |
| z |
0.000 |
0.000 |
2.933 |
<r2> (average value of r
2) Å
2
| <r2> |
35.985 |
| (<r2>)1/2 |
5.999 |